CID 118339

32829-81-5

Structural Information

Molecular Formula
C38H28N8O12S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O12S4/c47-59(48,49)35-19-15-31(16-20-35)41-39-27-7-11-29(12-8-27)43-45-33-5-3-25(37(23-33)61(53,54)55)1-2-26-4-6-34(24-38(26)62(56,57)58)46-44-30-13-9-28(10-14-30)40-42-32-17-21-36(22-18-32)60(50,51)52/h1-24H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
VFJNEFUSFGYWMJ-UHFFFAOYSA-N
Compound name
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

916.0709 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.07818 272.9
[M+Na]+ 939.06012 280.4
[M+NH4]+ 934.10472 278.3
[M+K]+ 955.03406 276.0
[M-H]- 915.06362 273.2
[M+Na-2H]- 937.04557 299.5
[M]+ 916.07035 277.0
[M]- 916.07145 277.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe